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Search term: MF = 'C_{19}H_{21}N_{7}O_{3}'
ChemSpider 2D Image | 6-{[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone | C19H21N7O3

6-{[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC19H21N7O3
  • Average mass395.415 Da
  • Monoisotopic mass395.170593 Da
  • ChemSpider ID577276

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3(2H)-Pyridazinone, 6-[[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]-2-phenyl- [ACD/Index Name]
6-{[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-{[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
6-{[4-(Diméthylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one
6-[6-(dimethylamino)-4-morpholin-4-yl(1,3,5-triazin-2-yloxy)]-2-phenyl-2-hydropyridazin-3-one
6-{[4-(dimethylamino)-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]oxy}-2-phenyl-2,3-dihydropyridazin-3-one
6-{[4-(dimethylamino)-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]oxy}-2-phenylpyridazin-3(2H)-one
727677-93-2 [RN]
AC1LD9UL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3775/0160204 [DBID]
ChemDiv2_005022 [DBID]
MLS000080481 [DBID]
SMR000035063 [DBID]
ZINC01443796 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±34.3 °C
    Index of Refraction: 1.680
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.87
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.27
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.47
    Polar Surface Area: 96 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 284.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 6.23E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.325
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7441 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0610
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5832  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6389  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3824
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6943
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.31E-008 Pa (6.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3934 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2370
      Log Koc:  3.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.038 (BCF = 109.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.062E+011  hours   (2.109E+010 days)
    Half-Life from Model Lake : 5.522E+012  hours   (2.301E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.97e-006       2.49         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

    Click to predict properties on the Chemicalize site


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